2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide

C21H36N10O3 — CID 171442621

About 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide

2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide (PubChem CID 171442621) has the molecular formula C21H36N10O3 and a molecular weight of 476.59 g/mol. Its IUPAC name is 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide
• PubChem CID: 171442621
• Molecular Formula: C21H36N10O3
• Molecular Weight: 476.59 g/mol
• Exact Mass: 476.30
• IUPAC Name: 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide
• SMILES: CC(C)NCCN(C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)[C@H](CCCN=C(N)N)C(=O)C(C)C
• InChI: InChI=1S/C21H36N10O3/c1-12(2)17(33)14(6-5-7-26-20(22)23)31(9-8-25-13(3)4)15(32)10-30-11-27-16-18(30)28-21(24)29-19(16)34/h11-14,25H,5-10H2,1-4H3,(H4,22,23,26)(H3,24,28,29,34)/t14-/m1/s1
• InChIKey: JJJQQOJWJJGAHP-CQSZACIVSA-N
• XLogP: -0.82
• TPSA: 203.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.59
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide?

The IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide (CID 171442621) is 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide.

What is the SMILES notation for 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide?

The canonical SMILES for 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide is CC(C)NCCN(C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)[C@H](CCCN=C(N)N)C(=O)C(C)C.

What is the InChIKey of 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide?

The InChIKey is JJJQQOJWJJGAHP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H36N10O3/c1-12(2)17(33)14(6-5-7-26-20(22)23)31(9-8-25-13(3)4)15(32)10-30-11-27-16-18(30)28-21(24)29-19(16)34/h11-14,25H,5-10H2,1-4H3,(H4,22,23,26)(H3,24,28,29,34)/t14-/m1/s1.

What are the key properties of 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide?

2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide has a molecular weight of 476.59 g/mol, XLogP of -0.82, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide is sourced from PubChem (CID 171442621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).